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[Kinetics] Move m_rfn and m_rkcn up to Kinetics

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This commit is contained in:
Ray Speth 2014-10-29 23:32:19 +00:00
parent 987bb8f115
commit 3ab37254eb
8 changed files with 18 additions and 59 deletions
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3
include/cantera/kinetics/AqueousKinetics.h
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@ -159,9 +159,6 @@ protected:
bool m_ROP_ok;
doublereal m_temp;
vector_fp m_rfn;
vector_fp m_rkcn;
//!@}
private:

2
include/cantera/kinetics/GasKinetics.h
View file

@ -146,11 +146,9 @@ protected:
doublereal m_temp;
doublereal m_pres; //!< Last pressure at which rates were evaluated
vector_fp m_rfn;
vector_fp falloff_work;
vector_fp concm_3b_values;
vector_fp concm_falloff_values;
vector_fp m_rkcn;
//!@}
vector_fp m_conc;

18
include/cantera/kinetics/InterfaceKinetics.h
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@ -122,6 +122,13 @@ public:
//! @name Reaction Rates Of Progress
//! @{
//! Equilibrium constant for all reactions including the voltage term
/*!
* Kc = exp(deltaG/RT)
*
* where deltaG is the electrochemical potential difference between
* products minus reactants.
*/
virtual void getEquilibriumConstants(doublereal* kc);
/** values needed to convert from exchange current density to surface reaction rate.
@ -639,17 +646,6 @@ protected:
//! Current log of the temperature
doublereal m_logtemp;
vector_fp m_rfn;
//! Equilibrium constant for all reactions including the voltage term
/*!
* Kc = exp(deltaG/RT)
*
* where deltaG is the electrochemical potential difference between
* products minus reactants.
*/
vector_fp m_rkcn;
//! Boolean indicating whether mechanism has been finalized
bool m_finalized;

6
include/cantera/kinetics/Kinetics.h
View file

@ -984,6 +984,12 @@ protected:
//! Representation of the product side of each reaction equation
std::vector<std::string> m_productStrings;
//! Forward rate constant for each reaction
vector_fp m_rfn;
//! Reciprocal of the equilibrium constant in concentration units
vector_fp m_rkcn;
//! Forward rate-of-progress for each reaction
vector_fp m_ropf;

11
src/kinetics/AqueousKinetics.cpp
View file

@ -64,8 +64,6 @@ AqueousKinetics& AqueousKinetics::operator=(const AqueousKinetics& right)
m_ROP_ok = right.m_ROP_ok;
m_temp = right.m_temp;
m_rfn = right.m_rfn;
m_rkcn = right.m_rkcn;
m_conc = right.m_conc;
m_grt = right.m_grt;
@ -348,13 +346,8 @@ void AqueousKinetics::addReaction(ReactionData& r)
void AqueousKinetics::addElementaryReaction(ReactionData& r)
{
size_t iloc;
// install rate coeff calculator
iloc = m_rates.install(nReactions(), r);
// add constant term to rate coeff value vector
m_rfn.push_back(r.rateCoeffParameters[0]);
m_rates.install(nReactions(), r);
}
void AqueousKinetics::installReagents(const ReactionData& r)
@ -401,8 +394,6 @@ void AqueousKinetics::installReagents(const ReactionData& r)
}
m_products.push_back(pk);
m_rkcn.push_back(0.0);
m_rxnstoich.add(nReactions(), r);
if (r.reversible) {

21
src/kinetics/GasKinetics.cpp
View file

@ -82,11 +82,9 @@ GasKinetics& GasKinetics::operator=(const GasKinetics& right)
m_rfn_high = right.m_rfn_high;
m_ROP_ok = right.m_ROP_ok;
m_temp = right.m_temp;
m_rfn = right.m_rfn;
falloff_work = right.falloff_work;
concm_3b_values = right.concm_3b_values;
concm_falloff_values = right.concm_falloff_values;
m_rkcn = right.m_rkcn;
m_conc = right.m_conc;
m_grt = right.m_grt;
@ -480,10 +478,6 @@ void GasKinetics::addFalloffReaction(ReactionData& r)
m_falloff_low_rates.install(m_nfall, r);
m_rfn_low.push_back(r.rateCoeffParameters[0]);
// add a dummy entry in m_rf, where computed falloff
// rate coeff will be put
m_rfn.push_back(0.0);
// add this reaction number to the list of
// falloff reactions
m_fallindx.push_back(nReactions());
@ -504,21 +498,13 @@ void GasKinetics::addFalloffReaction(ReactionData& r)
void GasKinetics::addElementaryReaction(ReactionData& r)
{
// install rate coeff calculator
m_rates.install(nReactions(), r);
// add constant term to rate coeff value vector
m_rfn.push_back(r.rateCoeffParameters[0]);
}
void GasKinetics::addThreeBodyReaction(ReactionData& r)
{
// install rate coeff calculator
m_rates.install(nReactions(), r);
// add constant term to rate coeff value vector
m_rfn.push_back(r.rateCoeffParameters[0]);
m_3b_concm.install(nReactions(), r.thirdBodyEfficiencies,
r.default_3b_eff);
}
@ -527,18 +513,12 @@ void GasKinetics::addPlogReaction(ReactionData& r)
{
// install rate coefficient calculator
m_plog_rates.install(nReactions(), r);
// add a dummy entry in m_rfn, where computed rate coeff will be put
m_rfn.push_back(0.0);
}
void GasKinetics::addChebyshevReaction(ReactionData& r)
{
// install rate coefficient calculator
m_cheb_rates.install(nReactions(), r);
// add a dummy entry in m_rfn, where computed rate coeff will be put
m_rfn.push_back(0.0);
}
void GasKinetics::installReagents(const ReactionData& r)
@ -584,7 +564,6 @@ void GasKinetics::installReagents(const ReactionData& r)
}
}
m_products.push_back(pk);
m_rkcn.push_back(0.0);
m_rxnstoich.add(nReactions(), r);
if (r.reversible) {

12
src/kinetics/InterfaceKinetics.cpp
View file

@ -148,8 +148,6 @@ InterfaceKinetics& InterfaceKinetics::operator=(const InterfaceKinetics& right)
m_ROP_ok = right.m_ROP_ok;
m_temp = right.m_temp;
m_logtemp = right.m_logtemp;
m_rfn = right.m_rfn;
m_rkcn = right.m_rkcn;
m_finalized = right.m_finalized;
m_has_coverage_dependence = right.m_has_coverage_dependence;
m_has_electrochem_rxns = right.m_has_electrochem_rxns;
@ -922,9 +920,6 @@ void InterfaceKinetics::addElementaryReaction(ReactionData& rdata)
}
m_ctrxn_resistivity_.push_back(rdata.filmResistivity);
}
// add constant term to rate coeff value vector
m_rfn.push_back(rdata.rateCoeffParameters[0]);
}
void InterfaceKinetics::addGlobalReaction(ReactionData& rdata)
@ -1012,9 +1007,6 @@ void InterfaceKinetics::addGlobalReaction(ReactionData& rdata)
m_ctrxn_FwdOrdersList_.push_back(0);
}
}
// add constant term to rate coeff value vector
m_rfn.push_back(rdata.rateCoeffParameters[0]);
}
void InterfaceKinetics::setIOFlag(int ioFlag)
@ -1029,10 +1021,6 @@ void InterfaceKinetics::installReagents(const ReactionData& r)
{
size_t n, ns, m;
doublereal nsFlt;
/*
* extend temporary storage by one for this rxn.
*/
m_rkcn.push_back(0.0);
/*
* Obtain the current reaction index for the reaction that we

4
src/kinetics/Kinetics.cpp
View file

@ -82,6 +82,8 @@ Kinetics& Kinetics::operator=(const Kinetics& right)
m_productStrings = right.m_productStrings;
m_rgroups = right.m_rgroups;
m_pgroups = right.m_pgroups;
m_rfn = right.m_rfn;
m_rkcn = right.m_rkcn;
m_ropf = right.m_ropf;
m_ropr = right.m_ropr;
m_ropnet = right.m_ropnet;
@ -355,6 +357,8 @@ void Kinetics::addReaction(ReactionData& r) {
m_reactantStrings.push_back(r.reactantString);
m_productStrings.push_back(r.productString);
m_rxntype.push_back(r.reactionType);
m_rfn.push_back(0.0);
m_rkcn.push_back(0.0);
m_ropf.push_back(0.0);
m_ropr.push_back(0.0);
m_ropnet.push_back(0.0);